tert-Butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

Introduction

CAS No. :	99027-90-4	MDL No. :	MFCD24465569
Formula :	C10H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKCMHTNELDNMNY-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	15332365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.09
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.68 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.9 mg/ml ; 0.00965 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	95.9 mg/ml ; 0.486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.81

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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